tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate

C13H25NO2 — CID 123936360

IUPACtert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
SMILESC=C(C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)10(12(3,4)5)14-11(15)16-13(6,7)8/h10H,1H2,2-8H3,(H,14,15)
InChIKeyCUNAHIALCRMOLE-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate

tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate (PubChem CID 123936360) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
PubChem CID123936360
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
SMILESC=C(C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)10(12(3,4)5)14-11(15)16-13(6,7)8/h10H,1H2,2-8H3,(H,14,15)
InChIKeyCUNAHIALCRMOLE-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
CID 174773944
tert-butyl N-[(2S)-1-[carbamoyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87212977
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate (CID 123936360) is tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate is C=C(C)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate?
The InChIKey is CUNAHIALCRMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)10(12(3,4)5)14-11(15)16-13(6,7)8/h10H,1H2,2-8H3,(H,14,15).
What are the key properties of tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate?
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate is sourced from PubChem (CID 123936360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).